USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -139:sc= 0.0473 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0504 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.240 0.757 3.351 1.00 0.00 N ATOM 2 CA GLY A 1 7.319 1.896 3.410 1.00 0.00 C ATOM 3 C GLY A 1 7.986 3.162 2.894 1.00 0.00 C ATOM 4 O GLY A 1 8.900 3.100 2.073 1.00 0.00 O ATOM 0 H1 GLY A 1 7.728 -0.087 3.022 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.015 0.971 2.691 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.631 0.578 4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.430 1.681 2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.988 2.048 4.437 1.00 0.00 H new ATOM 10 N CYS A 2 7.531 4.321 3.379 1.00 0.00 N ATOM 11 CA CYS A 2 8.001 5.682 3.118 1.00 0.00 C ATOM 12 C CYS A 2 7.728 6.155 1.692 1.00 0.00 C ATOM 13 O CYS A 2 7.285 7.280 1.512 1.00 0.00 O ATOM 14 CB CYS A 2 9.476 5.842 3.516 1.00 0.00 C ATOM 15 SG CYS A 2 10.018 7.497 4.041 1.00 0.00 S ATOM 0 H CYS A 2 6.745 4.328 4.029 1.00 0.00 H new ATOM 0 HA CYS A 2 7.412 6.343 3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.685 5.145 4.327 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.090 5.538 2.668 1.00 0.00 H new ATOM 20 N CYS A 3 7.930 5.322 0.676 1.00 0.00 N ATOM 21 CA CYS A 3 7.773 5.701 -0.726 1.00 0.00 C ATOM 22 C CYS A 3 6.321 6.060 -1.097 1.00 0.00 C ATOM 23 O CYS A 3 6.070 6.607 -2.175 1.00 0.00 O ATOM 24 CB CYS A 3 8.326 4.575 -1.602 1.00 0.00 C ATOM 25 SG CYS A 3 8.536 4.995 -3.348 1.00 0.00 S ATOM 0 H CYS A 3 8.212 4.350 0.804 1.00 0.00 H new ATOM 0 HA CYS A 3 8.340 6.615 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.290 4.264 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.658 3.717 -1.528 1.00 0.00 H new ATOM 30 N SER A 4 5.348 5.786 -0.230 1.00 0.00 N ATOM 31 CA SER A 4 3.982 6.235 -0.385 1.00 0.00 C ATOM 32 C SER A 4 3.829 7.732 -0.085 1.00 0.00 C ATOM 33 O SER A 4 2.854 8.352 -0.518 1.00 0.00 O ATOM 34 CB SER A 4 3.143 5.413 0.586 1.00 0.00 C ATOM 35 OG SER A 4 3.707 5.323 1.888 1.00 0.00 O ATOM 0 H SER A 4 5.499 5.234 0.614 1.00 0.00 H new ATOM 0 HA SER A 4 3.659 6.097 -1.417 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.149 5.855 0.659 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.016 4.408 0.183 1.00 0.00 H new ATOM 0 HG SER A 4 3.122 4.786 2.462 1.00 0.00 H new ATOM 41 N ASP A 5 4.762 8.324 0.658 1.00 0.00 N ATOM 42 CA ASP A 5 4.817 9.747 0.947 1.00 0.00 C ATOM 43 C ASP A 5 5.575 10.421 -0.191 1.00 0.00 C ATOM 44 O ASP A 5 6.755 10.107 -0.368 1.00 0.00 O ATOM 45 CB ASP A 5 5.576 9.978 2.258 1.00 0.00 C ATOM 46 CG ASP A 5 5.710 11.448 2.651 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.142 12.342 1.983 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.385 11.687 3.682 1.00 0.00 O ATOM 0 H ASP A 5 5.526 7.803 1.089 1.00 0.00 H new ATOM 0 HA ASP A 5 3.810 10.154 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.066 9.444 3.060 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.572 9.544 2.170 1.00 0.00 H new ATOM 53 N PRO A 6 4.988 11.355 -0.956 1.00 0.00 N ATOM 54 CA PRO A 6 5.734 12.085 -1.976 1.00 0.00 C ATOM 55 C PRO A 6 6.954 12.800 -1.386 1.00 0.00 C ATOM 56 O PRO A 6 7.994 12.918 -2.038 1.00 0.00 O ATOM 57 CB PRO A 6 4.739 13.070 -2.584 1.00 0.00 C ATOM 58 CG PRO A 6 3.642 13.213 -1.536 1.00 0.00 C ATOM 59 CD PRO A 6 3.623 11.848 -0.857 1.00 0.00 C ATOM 0 HA PRO A 6 6.138 11.411 -2.731 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.211 14.029 -2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.339 12.697 -3.527 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.864 14.011 -0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.680 13.449 -1.991 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.308 11.930 0.183 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.923 11.173 -1.350 1.00 0.00 H new ATOM 67 N ARG A 7 6.872 13.248 -0.131 1.00 0.00 N ATOM 68 CA ARG A 7 7.956 13.929 0.565 1.00 0.00 C ATOM 69 C ARG A 7 9.054 12.958 1.021 1.00 0.00 C ATOM 70 O ARG A 7 10.009 13.387 1.665 1.00 0.00 O ATOM 71 CB ARG A 7 7.325 14.760 1.696 1.00 0.00 C ATOM 72 CG ARG A 7 8.218 15.850 2.283 1.00 0.00 C ATOM 73 CD ARG A 7 7.353 16.760 3.158 1.00 0.00 C ATOM 74 NE ARG A 7 8.208 17.623 3.964 1.00 0.00 N ATOM 75 CZ ARG A 7 8.078 18.925 4.229 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.025 19.622 3.809 1.00 0.00 N ATOM 77 NH2 ARG A 7 9.045 19.528 4.905 1.00 0.00 N ATOM 0 H ARG A 7 6.032 13.143 0.437 1.00 0.00 H new ATOM 0 HA ARG A 7 8.486 14.606 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.414 15.224 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.029 14.085 2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.020 15.407 2.873 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.689 16.425 1.486 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.696 17.364 2.533 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.714 16.159 3.804 1.00 0.00 H new ATOM 0 HE ARG A 7 9.019 17.169 4.384 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.291 19.162 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.952 20.616 4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.862 18.998 5.209 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.972 20.522 5.122 1.00 0.00 H new ATOM 91 N CYS A 8 8.967 11.672 0.682 1.00 0.00 N ATOM 92 CA CYS A 8 10.017 10.668 0.854 1.00 0.00 C ATOM 93 C CYS A 8 10.339 9.981 -0.480 1.00 0.00 C ATOM 94 O CYS A 8 11.488 9.625 -0.733 1.00 0.00 O ATOM 95 CB CYS A 8 9.562 9.649 1.903 1.00 0.00 C ATOM 96 SG CYS A 8 10.805 8.420 2.395 1.00 0.00 S ATOM 0 H CYS A 8 8.123 11.284 0.260 1.00 0.00 H new ATOM 0 HA CYS A 8 10.931 11.153 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.240 10.190 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.689 9.122 1.517 1.00 0.00 H new ATOM 101 N ALA A 9 9.353 9.841 -1.370 1.00 0.00 N ATOM 102 CA ALA A 9 9.430 9.183 -2.670 1.00 0.00 C ATOM 103 C ALA A 9 10.445 9.795 -3.640 1.00 0.00 C ATOM 104 O ALA A 9 10.676 9.211 -4.698 1.00 0.00 O ATOM 105 CB ALA A 9 8.039 9.210 -3.303 1.00 0.00 C ATOM 0 H ALA A 9 8.420 10.210 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 9 9.781 8.167 -2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.073 8.723 -4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.336 8.683 -2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.715 10.243 -3.425 1.00 0.00 H new ATOM 111 N TRP A 10 11.074 10.924 -3.309 1.00 0.00 N ATOM 112 CA TRP A 10 12.265 11.408 -3.970 1.00 0.00 C ATOM 113 C TRP A 10 13.298 10.277 -3.959 1.00 0.00 C ATOM 114 O TRP A 10 13.661 9.763 -5.017 1.00 0.00 O ATOM 115 CB TRP A 10 12.734 12.661 -3.219 1.00 0.00 C ATOM 116 CG TRP A 10 12.071 13.952 -3.608 1.00 0.00 C ATOM 117 CD1 TRP A 10 10.745 14.137 -3.808 1.00 0.00 C ATOM 118 CD2 TRP A 10 12.693 15.244 -3.893 1.00 0.00 C ATOM 119 NE1 TRP A 10 10.509 15.439 -4.197 1.00 0.00 N ATOM 120 CE2 TRP A 10 11.674 16.169 -4.265 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.018 15.729 -3.886 1.00 0.00 C ATOM 122 CZ2 TRP A 10 11.958 17.497 -4.621 1.00 0.00 C ATOM 123 CZ3 TRP A 10 14.317 17.059 -4.240 1.00 0.00 C ATOM 124 CH2 TRP A 10 13.289 17.945 -4.607 1.00 0.00 C ATOM 0 H TRP A 10 10.754 11.533 -2.556 1.00 0.00 H new ATOM 0 HA TRP A 10 12.095 11.688 -5.010 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.575 12.501 -2.153 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.808 12.768 -3.368 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.986 13.379 -3.682 1.00 0.00 H new ATOM 0 HE1 TRP A 10 9.585 15.815 -4.408 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.821 15.065 -3.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.160 18.168 -4.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.342 17.400 -4.229 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.522 18.965 -4.877 1.00 0.00 H new ATOM 135 N GLU A 11 13.704 9.816 -2.773 1.00 0.00 N ATOM 136 CA GLU A 11 14.682 8.758 -2.608 1.00 0.00 C ATOM 137 C GLU A 11 14.082 7.393 -2.258 1.00 0.00 C ATOM 138 O GLU A 11 14.808 6.400 -2.272 1.00 0.00 O ATOM 139 CB GLU A 11 15.733 9.239 -1.615 1.00 0.00 C ATOM 140 CG GLU A 11 15.258 9.328 -0.158 1.00 0.00 C ATOM 141 CD GLU A 11 16.407 9.834 0.711 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.392 9.077 0.897 1.00 0.00 O ATOM 143 OE2 GLU A 11 16.380 11.014 1.118 1.00 0.00 O ATOM 0 H GLU A 11 13.350 10.180 -1.888 1.00 0.00 H new ATOM 0 HA GLU A 11 15.155 8.565 -3.571 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.589 8.566 -1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.083 10.223 -1.928 1.00 0.00 H new ATOM 0 HG2 GLU A 11 14.404 10.001 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.926 8.350 0.190 1.00 0.00 H new ATOM 150 N CYS A 12 12.767 7.360 -2.027 1.00 0.00 N ATOM 151 CA CYS A 12 11.826 6.240 -2.001 1.00 0.00 C ATOM 152 C CYS A 12 12.284 5.000 -1.220 1.00 0.00 C ATOM 153 O CYS A 12 11.719 4.690 -0.174 1.00 0.00 O ATOM 154 CB CYS A 12 11.432 5.932 -3.450 1.00 0.00 C ATOM 155 SG CYS A 12 10.447 4.448 -3.773 1.00 0.00 S ATOM 0 H CYS A 12 12.276 8.232 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 12 10.955 6.549 -1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.878 6.789 -3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.348 5.857 -4.035 1.00 0.00 H new HETATM 160 N NH2 A 13 13.233 4.225 -1.716 1.00 0.00 N TER 163 NH2 A 13